Illustration from Scientific Research

Illustration of the simulated unaxial deformation of the composite: the lattice dimension of the simulation supercell in the x direction is increased at every timestep, with the atomic coordinates correspondingly scaled. The strain is ((Lx'-Lx)/Lx, where Lx' and Lx are the current lattice and initial lattice dimension in the x direction, respectively. The Young's modulus is calculated as the gradient of the stress response with strain between strain of 0-0.2%.

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